amino ethyl sulfite;hexane-2,5-dione

C8H17NO5S — CID 54400985

IUPACamino ethyl sulfite;hexane-2,5-dione
SMILESCC(=O)CCC(C)=O.CCOS(=O)ON
InChIInChI=1S/C6H10O2.C2H7NO3S/c1-5(7)3-4-6(2)8;1-2-5-7(4)6-3/h3-4H2,1-2H3;2-3H2,1H3
InChIKeyVNKFWJNGYCTEKT-UHFFFAOYSA-N
MW239.29 g/mol
LogP0.44
Rot. Bonds6

About amino ethyl sulfite;hexane-2,5-dione

amino ethyl sulfite;hexane-2,5-dione (PubChem CID 54400985) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is amino ethyl sulfite;hexane-2,5-dione.

Molecular Properties

Compound Nameamino ethyl sulfite;hexane-2,5-dione
PubChem CID54400985
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Nameamino ethyl sulfite;hexane-2,5-dione
SMILESCC(=O)CCC(C)=O.CCOS(=O)ON
InChIInChI=1S/C6H10O2.C2H7NO3S/c1-5(7)3-4-6(2)8;1-2-5-7(4)6-3/h3-4H2,1-2H3;2-3H2,1H3
InChIKeyVNKFWJNGYCTEKT-UHFFFAOYSA-N
XLogP0.44
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hexane-2,5-dione
CID 8035
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CID 173361245
(4-oxopentanoylamino) hydrogen sulfite
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2-ethoxyethyl 4-oxopentanoate
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ethoxysulfinyl sulfite
CID 148546254
ethyl 2-sulfonylacetate
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2-oxopropyl 4-oxopentanoate
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CID 174464202
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Frequently Asked Questions

What is the IUPAC name of amino ethyl sulfite;hexane-2,5-dione?
The IUPAC name of amino ethyl sulfite;hexane-2,5-dione (CID 54400985) is amino ethyl sulfite;hexane-2,5-dione.
What is the SMILES notation for amino ethyl sulfite;hexane-2,5-dione?
The canonical SMILES for amino ethyl sulfite;hexane-2,5-dione is CC(=O)CCC(C)=O.CCOS(=O)ON.
What is the InChIKey of amino ethyl sulfite;hexane-2,5-dione?
The InChIKey is VNKFWJNGYCTEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C2H7NO3S/c1-5(7)3-4-6(2)8;1-2-5-7(4)6-3/h3-4H2,1-2H3;2-3H2,1H3.
What are the key properties of amino ethyl sulfite;hexane-2,5-dione?
amino ethyl sulfite;hexane-2,5-dione has a molecular weight of 239.29 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino ethyl sulfite;hexane-2,5-dione is sourced from PubChem (CID 54400985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).